4-chloro-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 94016
• Molecular Formular: C12H6ClFN2S
• Molecular Mass: 264.7058432
• Monoisotopic Mass: 263.9924251
• SMILES: s1cc(c2ccc(cc2)F)c2c1ncnc2Cl
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C12H6ClFN2S/c13-11-10-9(5-17-12(10)16-6-15-11)7-1-3-8(14)4-2-7/h1-6H
• InChIKey: CPLNBRLGQDLEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine; 4-Chloro-5-(4-fluoro-phenyl)-thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD00297841
• PubChem SID: 162080671
• PubChem CID: 2782911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9073699
• LogD (pH = 7.4): 3.9073715
• Log P: 3.9073715
• Molar Refractivity: 67.2337 cm^3
• Polarizability: 26.607807 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.649

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%